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May 14, 2026Faraday Discussions1 citations

EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States.

KBKatharina BogusławskiNicolaus Copernicus UniversityPTPaweł TecmerNicolaus Copernicus University

Key Points

  • The research aims to present a new method that improves the accuracy and efficiency of excited-state calculations in quantum chemistry.
  • Introduced the frozen-pair EOM-CCSD (EOM-fpCCSD) method based on pair coupled-cluster doubles (pCCD) reference.
  • Computed excited-state properties using the EOM-fpCCSD methodology.
  • Compared results with traditional EOM-CCSD for various types of excited states.
  • EOM-fpCCSD demonstrates increased accuracy for doubly excited and charge-transfer states compared to EOM-CCSD.
  • Lower computational cost is achieved while maintaining similar or improved accuracy in excitation energies.

Abstract

We introduce a new equation-of-motion coupled-cluster method based on a pair coupled-cluster doubles (pCCD) reference, termed frozen-pair EOM-CCSD (EOM-fpCCSD). This approach combines the computational efficiency of the pCCD ansatz with...

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Cite This Study

Bogusławski et al. (2026) studied this question.

synapsesocial.com/papers/6a05677ca550a87e60a1f992https://doi.org/10.1039/d6fd00062b
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